Information card for entry 8105587

Structure parameters

• Formula: C16 H16 Br N O4 S
• Calculated formula: C16 H16 Br N O4 S
• SMILES: Brc1cc(sc1)C1C2=C(OC(=C1C(=O)OCC)N)CCCC2=O
• Title of publication: Crystal structure of ethyl 2-amino-4-(4-bromothiophen-2-yl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate, C16H16BrNO4S
• Authors of publication: Yan, Jun-Feng; Xiong, Xin; He, Hai-Lei
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2019
• Journal volume: 234
• Journal issue: 2
• Pages of publication: 195 - 196
• a: 9.649 ± 0.004 Å
• b: 15.108 ± 0.004 Å
• c: 14.994 ± 0.005 Å
• α: 90°
• β: 128.65 ± 0.02°
• γ: 90°
• Cell volume: 1707 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1009
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.0999
• Goodness-of-fit parameter for all reflections included in the refinement: 0.907
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No